[(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H109N2O6P — CID 138207532

About [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138207532) has the molecular formula C56H109N2O6P and a molecular weight of 937.47 g/mol. Its IUPAC name is [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138207532
• Molecular Formula: C56H109N2O6P
• Molecular Weight: 937.47 g/mol
• Exact Mass: 936.80
• IUPAC Name: [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H109N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-21-19-17-15-13-11-9-7-2/h24-25,27-28,47,49,54-55,59H,6-23,26,29-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b25-24-,28-27-,49-47+
• InChIKey: LYQUPOATTVHEHH-BYKMCIGYSA-N
• XLogP: 15.96
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.47
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138207532) is [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LYQUPOATTVHEHH-BYKMCIGYSA-N. The full InChI is InChI=1S/C56H109N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-21-19-17-15-13-11-9-7-2/h24-25,27-28,47,49,54-55,59H,6-23,26,29-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b25-24-,28-27-,49-47+.

What are the key properties of [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 937.47 g/mol, XLogP of 15.96, 51 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138207532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).